4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide

C22H25N5O2S — CID 72697583

IUPAC4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide
SMILESCC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccsc3)ncc2C(N)=O)cc1
InChIInChI=1S/C22H25N5O2S/c1-22(2,3)13-25-18(28)10-14-4-6-16(7-5-14)26-21-17(19(23)29)11-24-20(27-21)15-8-9-30-12-15/h4-9,11-12H,10,13H2,1-3H3,(H2,23,29)(H,25,28)(H,24,26,27)
InChIKeyMRMKNRXRPLGIQT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.75
Rot. Bonds7

About 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide

4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide (PubChem CID 72697583) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide
PubChem CID72697583
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide
SMILESCC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccsc3)ncc2C(N)=O)cc1
InChIInChI=1S/C22H25N5O2S/c1-22(2,3)13-25-18(28)10-14-4-6-16(7-5-14)26-21-17(19(23)29)11-24-20(27-21)15-8-9-30-12-15/h4-9,11-12H,10,13H2,1-3H3,(H2,23,29)(H,25,28)(H,24,26,27)
InChIKeyMRMKNRXRPLGIQT-UHFFFAOYSA-N
XLogP3.75
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide (CID 72697583) is 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide is CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccsc3)ncc2C(N)=O)cc1.
What is the InChIKey of 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide?
The InChIKey is MRMKNRXRPLGIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-22(2,3)13-25-18(28)10-14-4-6-16(7-5-14)26-21-17(19(23)29)11-24-20(27-21)15-8-9-30-12-15/h4-9,11-12H,10,13H2,1-3H3,(H2,23,29)(H,25,28)(H,24,26,27).
What are the key properties of 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide?
4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]anilino]-2-thiophen-3-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 72697583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).